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• Theoretical and Computational Chemistry

This track emphasizes the development of new theoretical methods and simulation approaches for application to current chemistry and biochemistry problems. Over the past decade, theoretical chemistry and computational chemistry have undergone a revolution triggered by the advent of new theories/algorithms and high-performance supercomputers, making possible the study of increasingly large and complex systems. Current research at UCSD covers a broad range of topics that include quantum-mechanical methodologies for energy and electron transport, non-equilibrium statistical mechanics, theoretical and computational approaches for biomolecular simulations, drug discovery, protein-protein interaction networks, carbon capture and hydrogen storage in porous materials, theoretical geochemistry, computational modeling of heterogeneous chemistry relevant to climate and the environment, electronic structure calculations of organic, inorganic and organometallic complexes, and magnetic and transport properties of metal-organic frameworks.

Course Offerings:

Chem 230A Quantum Mechanics I (W)

Chem 230b quantum mechanics ii (s), chem 231 chemical kinetics and molecular reaction dynamics (f), chem 232a statistical mechanics i (f), chem 232b statistical mechanics ii (w), chem 235 molecular spectroscopy (s), chem 239 special topics in physical chemistry (s), chem 285 introduction to computational chemistry (s), course descriptions.

Theoretical basis of quantum mechanics; postulates; wave packets; matrix representations; ladder operators; exact solutions for bound states in 1, 2, or 3 dimensions; angular momentum; spin; variational approximations; description of real one and two electron systems. Recommended background: Chem 133 and Math 20D or their equivalents.

Continuation of theoretical quantum mechanics: evolution operators and time dependent representations, second quantization, Born-Oppenheimer approximation, electronic structure methods, selected topics from among density operators, quantized radiation fields, path integral methods, scattering theory. Prerequisites: Chem 230A or consent of instructor.

Classical kinetics, transition state theory, unimolecular decomposition, potential energy surfaces; scattering processes and photodissociation processes. (May not be offered ever year.)

Derivation of thermodynamics from atomic descriptions. Ensembles, fluctuations, classical (Boltzmann) and quantum (Fermi-Dirac and Bose-Einstein) statistics, partition functions, phase space, Liouville equation, chemical equilibrium, applications to weakly interacting systems, such as ideal gases, ideal crystals, radiation fields. Recommended background: Chem 132 or its equivalent. Classical and quantum mechanics, thermodynamics, and mathematical methods will be reviewed as needed, but some background will be necessary.

Interacting systems at equilibrium, both classical (liquids) and quantum (spins). Phase transitions. Non-equilibrium systems: glasses, transport, time correlation functions, Onsager relations, fluctuation-dissipation theorem, random walks, Brownian motion. Applications in biophysics. Prerequisites: Chem 232A or consent of instructor.

Time-dependent behavior of systems; interaction of matter with light; selection rules. Radiative and nonradiative processes, coherent phenomena and the density matrices. Instrumentation, measurement, and interpretation. Prerequisites: graduate standing or consent of instructor. (May not be offered every year.)

Topics of special interest will be presented. Examples include NMR, solid-state chemistry, phase transitions, stochastic processes, scattering theory, nonequilibrium processes, tensor transformations, and advanced topics in statistical mechanics, thermodynamics, and chemical kinetics. (May not be offered every year.)

(Conjoined with Chem 185.) Course in computational methods building on a background in mathematics and physical chemistry. Brief introduction and background in computational theory, molecular mechanics, semi-empirical methods, and ab initio-based methods of increasing elaboration. Emphasis on applications and reliability. Chem 285 students will be required to complete an additional paper and/or exam beyond that expected of students in Chem 185. Prerequisites: Chem 126 or 133 and Math 20C. (May not be offered every year.)

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Computational Chemistry

• Analytical Chemistry
• Biological/Biochemistry
• Chemical Engineering
• Inorganic Chemistry
• Organic Chemistry
• Physical Chemistry

In addition to an interest in computer modeling and statistical analysis methods, a career in computational chemistry requires patience, logical thinking, and attention to detail.

“People skills” are also important in this field. Computational chemists need to collaborate with other scientists, and they must be able to explain the results of their experiments to their customers. Strong communications skills, an outgoing nature, and the inclination to serve in an advisory role are great contributors to the success of a computational chemist.

Typical Job Functions

Computational chemists use high-performance computing to solve problems and create simulations that require massive amounts of data. Computational chemists must understand the underlying principles of a simulation, optimization, or other calculation to set up the conditions and parameters of their study and to ensure that the results are meaningful and properly interpreted. 

Examples of work a computational chemist may perform include:

• Using simulations to identify sites on protein molecules that are most likely to bind a new drug molecule 
• Creating models of synthesis reactions to demonstrate the effects of kinetics and thermodynamics. 
• Exploring the basic physical processes underlying phenomena such as superconductivity, energy storage, corrosion, or phase changes.

Some computational chemists work exclusively on developing and applying software. They collaborate with their colleagues in the laboratory, clinic, or field to apply and validate their models. They may also work with computer scientists who develop advanced hardware and software capabilities for working on especially large or complex problems.

Smaller companies and academic departments often require a computational chemist to be able to run every aspect of the computational work, from hardware and software maintenance to application of modeling techniques. At larger institutions, groups tend to have individual experts in software development, hardware maintenance, system administration, and modeling applications.

Typical work duties of a computational chemist include:

• Applying new software and hardware capabilities for data collection and analysis
• Developing computer models and simulations of chemical and biochemical processes and entities
• Performing and interpreting statistical analysis of large datasets
• Creating visual representations of reaction pathways, molecular interactions, or other phenomena
• Characterizing new compounds and processes to support patent claims
• Helping to develop synthesis processes
• Providing customer service or sales support
• Teaching courses and training students
• Designing experiments

Career Paths

Professional-level computational chemists may pursue a teaching and/or research career in academia, or they may work in industry or for a government agency or national laboratory. They may also support and train facility users, students, or customers or develop new capabilities for collecting and analyzing data. 

• Industry employers typically include companies in the pharmaceutical, petroleum, and industrial chemistry areas. 
• Government jobs are available at the national laboratories and various government agencies.
• Computational chemists in academic environments often teach courses or provide individualized instruction on using various types of software or data analysis. At national laboratories, they may train visiting users, and they may perform their own research. 
• Customer service computational chemists may travel to their customers' laboratories to provide them with training or technical assistance.

Many computational chemists develop and apply computer codes and algorithms, although practicing computational chemists can have rewarding careers without working on code development. After gaining several years of postgraduate experience, computational chemists may move into program management or administration, or they may lead teams of researchers working on a large project. 

Getting Started

Strong candidates for a career in computational chemistry will have:

• Various levels of programming, code development, and software architecture skills
• Understanding of theoretical principles, including kinetics, thermodynamics, and quantum chemistry
• Problem-solving skills and an interest in solving basic and applied research problems
• Skills in adapting and integrating computer software to solve new categories of problems

Research and supervisory positions in computational chemistry generally require a doctoral degree, often with several years of postgraduate experience. Though opportunities in this field are limited without a Ph.D., graduates with master's degrees may find employment as research associates or in user support roles.

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Computational chemistry articles from across Nature Portfolio

Computational chemistry describes the use of computer modelling and simulation – including ab initio approaches based on quantum chemistry, and empirical approaches – to study the structures and properties of molecules and materials. Computational chemistry is also used to describe the computational techniques aimed at understanding the structure and properties of molecules and materials.

Latest Research and Reviews

Developing a machine learning model for accurate nucleoside hydrogels prediction based on descriptors

Supramolecular nucleoside-based hydrogels have potential in biomedical applications, but there is no model to predict what nucleoside derivatives will form hydrogels. Here, the authors report a machine learning model to predict the ability of nucleoside derivatives to form hydrogels.

• Yinghui Wen

Generative AI for designing and validating easily synthesizable and structurally novel antibiotics

AI methods can discover new antibiotics but existing methods have limitations. Swanson et al. develop a generative AI model that learns to design molecules that are easy to synthesize. The authors apply the model to design and validate novel antibiotics against the bacterial pathogen Acinetobacter baumannii .

• Kyle Swanson
• Jonathan M. Stokes

Dynamics of the charge transfer to solvent process in aqueous iodide

Solvated electrons can be formed through photo-induced charge-transfer-to-solvent electronic states of halide ions in water. Here, the authors use machine learning accelerated molecular dynamics simulations to follow the evolution of these states for aqueous iodide in detail.

• Jinggang Lan
• Majed Chergui
• Alfredo Pasquarello

Activation and friction in enzymatic loop opening and closing dynamics

Enzymes present loops around active sites whose closing and opening dynamics are essential for its activity. Here the authors unveil the mechanism governing loop motion, showing that it involves an activated conformational rearrangement around a couple of torsional angles taking place under the strong friction exerted by the rest of loop torsions.

• Kirill Zinovjev
• Paul Guénon
• Iñaki Tuñón

De novo-designed transmembrane proteins bind and regulate a cytokine receptor

The study demonstrates that specific recognition and custom binding geometries can be computationally encoded between protein spans within lipids through designing synthetic transmembrane proteins to functionally regulate a target cytokine receptor.

• Marco Mravic
• William F. DeGrado

Generic and accurate prediction of retention times in liquid chromatography by post–projection calibration

Retention time prediction in liquid chromatography plays an important role in molecule annotation and method optimization, however, the accuracy of current quantitative structure−retention relationship models highly depends on the chromatographic method (CM). Here, the authors develop a generic model featuring a post-projection calibration to eliminate the impact of specific CMs, reaching similar ranking levels of putative candidates among different CMs.

• Qing He Zhang

News and Comment

Just counting ten

• Chenyu Wang

Accelerating discovery in organic redox flow batteries

We highlight the challenges and opportunities in organic redox flow battery research, underscoring the need for collaborative research efforts. The synergy between computation and experimentation holds the potential to expedite progress in this field and can have far-reaching impacts beyond energy storage applications.

• Alán Aspuru-Guzik

The rise of ab initio surface thermodynamics

The ab initio atomistic thermodynamics approach, coined by Reuter and Scheffler formally in 2001, remains pivotal for understanding and predicting the stable surfaces of thermal catalysts under technical conditions.

• Aloysius Soon

A new twist to increase ion flow

The K + ion channel KCNQ2 modulates neuronal excitability and is targeted by retigabine, an anti-epileptic drug that enhances the probability of channel opening. New activators have now been discovered to increase unitary conductance through an unprecedented mechanism.

• Michael C. Sanguinetti

Modelling and advanced characterization of framework materials

Communications Chemistry is delighted to introduce a Collection of research works focused on the modelling and advanced characterization of framework materials. Here, the Guest Editors outline the themes within and look towards the future of the field.

• François-Xavier Coudert
• Claire L. Hobday
• Monique A. van der Veen

Fewer false positives in electrocatalytic nitrogen reduction by synergizing theory and experiment

The electrocatalytic nitrogen reduction reaction is a promising alternative to the Haber–Bosch process. However, the reproducibility and reliability of this process suffer from the persistence of false positives. Computational tools have the potential to alleviate this issue but several challenges must be addressed.

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Southern Methodist University

Computational and theoretical chemistry at smu.

Since August 2017, SMU has offered a unique PhD program that provides students a specialized, comprehensive graduate education and degree in the burgeoning field of Theoretical and Computational Chemistry (TCC). It’s based on a comprehensive four-year degree plan that includes: 

core classes, 

electives, 

research, 

workshops 

and individual mentoring. 

This guide will help you explore interdisciplinary chemistry and get to know the cutting-edge research being conducted in the department at SMU, largely made possible with access to state-of-the-art resources and institutional support. You will also meet our expert faculty and discover what current and former students have to say about their experiences in the program. 

Chemistry: The Central Science 

Chemistry has long been known as the central science because it bridges the gap between the physical and life sciences, and the applied sciences (like engineering, environmental science and medicine). It is both “the central science” and the most foundational of the sciences since every other field of science relies on chemical insights into the nature of atoms and molecules in order to understand how more complex systems operate. 

Learn more about the history of theoretical and computational chemistry.

Chemistry and Key Economic Sectors

Because of its centrality and its role in transformative innovation, Chemistry is at the heart of many key economic sectors. The energy, technology, health and materials sectors all rely on chemical insight to advance, improve and deliver high quality products that support human flourishing. In addition, Chemistry plays a central, if not to say leading, role in initiating, carrying out and supporting developments that help guarantee the sustainability of our world.

The reliance of key economic sectors on chemistry means that there is a significant federal and industry investment in the development of top-notch chemists and significant opportunity for chemists to thrive in the many roles available to them in different fields. 

Chemistry and the Human Experience of the World

Chemistry plays a central role in our world. In particular, TCC applies quantum mechanics and molecular modeling, along with modern tools, such as machine learning, to improve our lives and increase sustainability in many important areas:

Development of new drugs to fight cancer, Alzheimer’s, Parkinson’s, Malaria

Design of new catalysts, solar energy collector materials, hydrogen generation, biofuels

Materials and processes for filtering and cleaning water

Development of novel materials, nanotechnology, quantum computing, semiconductor technology, etc.

The Importance of an Interdisciplinary Approach to Chemistry Research

To fulfill its role and meet the requirements of our time, Chemistry has changed and adapted, becoming highly interdisciplinary and multidisciplinary with research topics that reach beyond traditional borders. As a result, the field is largely collaborative, making chemists ideal partners for researchers in medicine, biology, engineering, and environmental sciences. 

What Can You Do With a Chemistry PhD?

Chemists who seek jobs in TCC must have more than just a strong knowledge of basic chemistry. They should also be comfortable with various levels of chemistry programming and code development, have a good understanding of theoretical principles and be motivated problem-solvers. Additionally, familiarity with applying computer learning to research and experimental design is important.

A PhD in Chemistry from SMU opens the door for a wide range of career choices in both academia and industry, including government and national laboratories. Some potential career paths for chemistry PhDs include:

Forensic chemistry

Government (Research)

Industrial research (R&D)

IT companies

Postsecondary education

Product development

Tech/biotech start-ups

Understanding the Value of Theoretical and Computational Chemistry and its Relationship to Traditional Chemistry

What is theoretical chemistry.

Theoretical Chemistry is a branch of Chemistry that uses conceptual theories derived from physics and mathematics to explain and generalize the rules that govern all chemical systems and interactions. It involves the development of computational and theoretical methods based on quantum chemistry and mathematical procedures in order to describe the physical properties and the chemical behavior of atoms and molecules. 

Theoretical Chemistry comprises several disciplines such as:

• Quantum Chemistry

Molecular Mechanics 

Statistical Mechanics 

Nonlinear Thermodynamics

Among these disciplines under Theoretical Chemistry, Quantum Chemistry is by far the most popular field. There are thousands of investigations and research projects carried out every year in this field.

What is Computational Chemistry?

Although the terms Theoretical Chemistry and Computational Chemistry are very often used synonymously, the fields are not identical. Computational Chemistry takes the conceptual framework of Theoretical Chemistry and allows the insights and questions of Theoretical Chemistry to be rigorously tested, modeled, and observed by running programs on high-performance super computers. 

Computational Chemistry requires a strong understanding of theory, but also the ability to translate theoretical methods into suitable computer programs so that chemical problems can be solved.

The Partnership Between Traditional and Computational Chemistry

The primary goal of Chemistry is to control chemical reactions with the purpose of generating useful, non-toxic, and non-dangerous materials with desirable properties in an economic way.

Computational Chemistry is a discipline of chemistry that can substantially contribute to all the fields of science as well as the metamorphosis of traditional to modern Chemistry. 

Computational chemistry with quantum chemistry, molecular modeling, and molecular dynamics as its major tools has matured and become an important partner of experimental chemistry in the last decades. These computational tools are used to shorten and facilitate chemical discovery processes, avoid costly and/or dangerous experiments, and obtain information not amenable to experiment.

All work of the Department of Chemistry at SMU has as a common goal to understand the electronic structure of molecules so that reliable predictions of their properties and chemical behavior can be made. These predictions become important in all those cases where chemical experiments are not conclusive, too dangerous, too costly or not possible at all.

Computational Chemistry makes advances that are beyond the possibility of traditional chemistry, but relies on input from other branches of science to inform the relevance of its modeling efforts. This is one of the major reasons the Department of Chemistry at SMU emphasizes an interdisciplinary approach to teaching and research.

Exploring Theoretical and Computational Chemistry Research Topics

The Department of Chemistry’s research at SMU focuses on the large-molecule world, concentrating on biomolecules, engaging in drug design and introducing computational nanotechnology:

• Molecular Mechanics
• Molecular Modeling
• Statistical Mechanics
• Nonlinear Thermodynamic

Current Research Interests

• Cracking the second code of life through protein dynamics using artificial intelligence and data science approaches. Deciphering enzyme catalysis and evolution through multi-scale simulations and theoretical framework development. Employing computational methodologies to solve many more real-world chemistry and biology problems. Training a new generation of scientists and workforce with a broad range of problem solving, analytical, and computer programing skills.
• Application of ab initio (meaning “from the beginning”) methods based on quantum mechanics and combining concepts and techniques from chemistry, physics, mathematics, and computer science to use and develop accurate theoretical methods to study molecules, reactions, clusters, and extended systems; active areas include computational spectroscopy (specifically X-ray), computational techniques for tensor contraction and factorization, and development of new theoretical methods. 
• Enhance drug design through our novel artificial-intelligence-supported, computer-assisted platform with emphasis on covalent binder and enzyme drugs being described with our automated protein structure analysis software.

SMU: An Ideal Home for Research of this Kind

SMU is a private, highly renowned research institution founded in 1911, committed to academic freedom and inclusivity. Because of our size, we are a community where you can build strong connections to faculty mentors and enjoy an individualized education that fits your research interests and career goals. 

Find out what life is really like in a chemistry research-intensive PhD program from a TCC graduate. 

High-Performance Computing

SMU excels in Theoretical and Computational Chemistry through a deep partnership with the Center for Research Computing which supports a state-of-the-art research computing infrastructure for SMU faculty and students. 

The cornerstone of our computational excellence is SMU’s high-performance computer cluster ManeFrame II which has a total capacity of 930 teraflops.

SMU is investing $11.5 million into a powerful new supercomputing research system featuring an NVIDIA DGX SuperPOD. The successor of ManeFrame II, ManeFrame III, is already in planning and will be launched in the Fall of 2022.

Connected with the NVIDIA Quantum InfiniBand networking platform in SMU's data center, it will produce a theoretical 100 petaflops of computing power enabling the university's network to perform "a blistering 100 quadrillion operations per second.

Competitive  Funding and the Student Experience

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Premiere research environment.

The Department of Chemistry is a vibrant, strongly research-oriented unit in Dedman College. Chemistry faculty have secured grants totaling nearly $10 million over the last 10 years, and have been honored with four NSF CAREER awards, an impressive record for a department of this size.

Access to a Thriving and Supportive Graduate Community

SMU’s Moody School of Graduate and Advanced Studies aims to provide opportunities for professional advancement and graduate student engagement through regular workshops and events. 

Students are able to find a variety of resources that can assist them at any stage of the doctoral process, whether it is working one-on-one with our Director of Fellowships and Awards to seek external grants for your work or connecting with an on-staff writing center counselor to help you revise your paper. Just as important, students can also meet with other grad students from across campus at monthly social events whenever they need a break from the lab. 

Location, Location, Location

Because of our location in Dallas, Texas, we have easy access to a number of diverse industries that are looking for creative and ingenious researchers. Dallas is one of the fastest-growing cities in the United States and is home to several technological and industrial businesses, both established and starting up. Forbes ranks Dallas as #2 in best places for business and careers, meaning there is lots of potential for new jobs as students enter the market. 

Our picturesque SMU campus is nestled just north of the bustling downtown area while still maintaining the feel of a small, intimate campus. From great restaurants and shopping to easily accessible public transportation near campus, the Dallas Metro area has a lot to offer graduate students who come here to take the next step in their professional career.

Discover Life in Dallas

Get to know the city of Dallas through our guide and learn what it is like to live, work, eat, study, and relax here while completing your graduate degree at SMU.

We'll email you a PDF of the eBook, so you can save it for your reference as you apply to graduate school.

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The first rigorous theoretical and computational phd program in the us, theoretical and computational chemistry phd.

Students commit to a thorough and intensive full-time, four-year, 66-credit coursework plan that establishes the foundations of theory and computational topics and provides students the flexibility to explore their own innovative research. Teaching practicums and special topics are also incorporated into the curriculum to ensure that students are staying on top of the most recent trends and getting the practical experience necessary to be competitive candidates for both academic and industry jobs after graduation. 

Financial Support

In addition to professional support, our department is dedicated to providing substantial financial support that allows students to focus on their studies. 

Benefits include an annual stipend of $25,000, full tuition waiver, coverage of health insurance premiums, and a travel allowance for national conferences. Outstanding candidates are also eligible for competitive fellowships provided by the Moody School of Graduate and Advanced Studies and the Center for Research Computing that provide additional financial assistance. 

Get To Know the Moody School of Graduate and Advanced Studies

Access this guide to d iscover world-changing research, competitive funding, & professional and community engagement at SMU.

Learn More About the $100 Million Gift from the Moody Foundation

Our department has a uniquely high percentage of theoretical faculty, offering a broad and diverse spectrum of research, and leading to a unique opportunity for the TCC PhD students. We strive to create a vibrant, friendly, and supportive environment where students work on cutting-edge research with one of the four TCC faculty members. Furthermore, interdisciplinary research within the chemistry department and beyond is strongly encouraged.

Advantages in a Competitive Job Market

The demand for a highly trained computational and theoretical chemistry workforce is steadily increasing. The U.S. Bureau of Labor Statistics predicts there will be an annual increase of at least 15% for computational and theoretical chemistry positions until 2025, a faster growth rate than for all other chemistry-related jobs. SMU’s TCC PhD program provides you a pipeline to a wide range of academic and non-academic jobs requiring intellectual leadership and technical excellence. Our graduates are now at research centers such as Pacific Northwest National Labs and companies such as Google and Eli Lilly.

Faculty Profiles

Professor and chair elfi kraka.

Elfi Kraka leads the Computational and Theoretical Chemistry Group (CATCO) . CATCO’s research mission is to develop modern quantum chemical tools and to apply these tools to solve pending problems in chemistry, biology, materials science, and beyond. Special CATCO software includes the Local Mode Analysis (LModeA), a unique tool for decoding chemical information embedded in modern vibrational spectroscopy data, applied to both single molecules in gas phase, solution but also to periodic systems and crystals. The Unified Reaction Valley Approach (pURVA) describes a chemical reaction with an accuracy and a detail never achieved before. We have analyzed so far more than 700 homogenous catalysis reactions and the first enzyme reactions at the quantum chemical level to learn from Mother Nature how to design the next generation of catalysts. SSnet (Secondary Structure based End-to-End Learning) for protein-ligand Interaction prediction forms the basis for our new artificial intelligence supported computer assisted drug design platform stretching form screening billions of drugs candidates to the quantum chemical descriptions of the most promising candidates. Take a look at smu.edu/catco

Professor Doran Bennett

Doran Bennett heads the Mesoscience Lab, developing new computational tools at the intersection of chemistry, biology, physics, and applied mathematics. We are a tight-knit team that takes on big questions and develops new tools to accelerate scientific discovery. Intrigued by the biophysics of photosynthetic membranes? What about the role of quantum mechanics in how materials absorb and use light? You can learn more about the problems we are passionate about and the tools we develop at: www.mesosciencelab.com . 

Professor Peng Tao

The ultimate goal of Tao Research group is to decipher the deepest secrets in life science through fundamental and data-driven computational studies. The group develops advanced and novel biophysical theories and computational methods to solve challenging problems in life science to achieve this goal. They are currently exploring both functional and dynamical mechanisms of proteins using advanced machine learning methods.  This approach has led to a novel molecular evolutionary theory of enzymes. All group members work closely to form an open, friendly, supportive, and inspiring research and developing environment to help each other pursuing their career and personal goals. Webpage: faculty.smu.edu/ptao

Professor Devin Matthews

The Matthews group focuses on using and developing accurate theoretical methods to study molecules, reactions, clusters, and extended systems. We especially challenge ourselves to get “the right answer for the right reason” and to understand the Why and How of molecules and their reactions by bringing chemistry together with physics (the quantum world), biology (the molecular basis of life and health), mathematics (approximation, optimization, and analysis), and computer science (high-performance computing and machine learning). We are currently researching the use of equation-of-motion coupled cluster techniques for X-ray spectroscopies, with applications to the structure of liquids, disordered systems, and molecular dynamics, as well as ways in which highly accurate methods such as coupled cluster can be efficiently applied to large, complex molecules.  Visit us at matthewsresearchgroup.webstarts.com

Apply To Graduate School with Confidence

SMU's Graduate School is proud to offer doctoral and master’s degrees in a wide variety of fields. This resource is designed to give you an overview of the admissions requirements and processes for our Master’s and Doctoral programs.

Student Testimonial

Where are you from? Where and what did you study during your undergraduate years? What initially got you interested in Chemistry as a field of study?

I’m from Dallas – I’ve lived in the area practically all my life. During undergrad at the University of Texas at Dallas, I honestly tried to study everything – for a (very short) while I was considering trying for a triple major in physics, chemistry, and biology (I figured out that was a bad idea after about one semester). My degree is in biochemistry, but I put enough work into my physics minor, with a focus on quantum and statistical physics, that it’s not unreasonable to say that my education was in physical chemistry (with a touch of music, my other minor). I’ve liked chemistry since high school, and it seemed like a fun and interesting field.

Did you encounter any hesitations, obstacles or fears about pursuing a PhD in TCC? If yes, what were these dilemmas and how did you overcome them?

There would probably be something very wrong with me if I didn’t have any hesitation or fear about spending four to five years of my life more-or-less hunched over a computer, spiraling into madness as I run endless simulations, in between the hardest classes I’ll ever have to take. I mean, there definitely is something wrong with me, but a lack of anxiety is not it. In the end, I realized that five years just isn’t that big of a deal – sure, I’ll be working myself to the bone, but it’s a satisfying kind of exhaustion, and my time will go toward making the world a better place – I honestly believe that science has the power to improve the world. If I decide that I never want to so much as look at a Python IDE again at the end of this program, I can do something else. It’s not as if immersing myself in method and algorithm development and heavy mathematics will limit my options.  My fear was losing a chunk of my life, and the resolution for me was that time spent working isn’t any more or less gone than time spent any other way.

How did you hear about the TCC PhD program at SMU and what specific features attracted you to this program when you were looking at graduate schools?

During undergrad, I was in an experimental protein engineering lab with the awesome Dr. Sheel Dodani (shameless advertising for my old group, but seriously, her work and lab are super cool) when I attended a talk by Dr. Doran I. G. Bennett of the MesoScience Lab. Dr. Bennett’s work focuses on taking intractable problems – loosely speaking, those that have system sizes that are typical of classical problems or heavily approximated quantum mechanics, but dynamics dependent on full, formally-exact quantum mechanics – and making them solvable. In essence, if you’ll forgive a little romanticization, we make the impossible possible. I liked what I saw, asked Dr. Bennett if I could jump on board, and never looked back.

Now that you’ve experienced the program, what do you most appreciate about it?

I find the work meaningful and the mentors excellent. Dr. Bennett’s lab philosophy – one that is more conscious of its students as growing scientists rather than tools – is what I hope to see universally in the labs of the future.

Tell me about some of the research you’ve done over the course of your years of study. What has been your favorite research project and why did you enjoy it?

My favorite research project so far was a week of sheer sleepless intensity. We set out as a lab to, over the course of 5 days, use our code to model excitation dynamics in a membrane of light-harvesting complex 2 (LHC2). The back-and-forth between sections of the lab – one half modeling the membrane itself, the other simulating the dynamics of photoexcitation – was an incredible experience. Not only was the goal ambitious, but the sheer ridiculous intensity of the work was extremely fun. With that said, I’m not keen on repeating that level of work for a while!

What are your career dreams or plans? How has the TCC PhD program at SMU helped prepare you for your future?

I really don’t know what my career dream is! Although becoming a professor seems like a likely path, there’s a not insignificant chance that I go teach high school to get the next generation interested in science, work at a nonprofit, or just find some computer science job that pays enough and has flexible enough hours that I can go back to school to focus on music or art. But just because I don’t know my plans doesn’t mean that I don’t know how the program will help – I’ll gain a rock-solid work ethic, a better understanding of the work I most enjoy doing, and a ridiculous amount of raw math and coding skills – not to mention mentorship and organizational experience.

Why do you think Theoretical and Computational Chemistry is an important and valuable field to study?

Science consists of two halves: theory and experiment. Without one half, the other is meaningless – all the raw data in the world only tells you what is happening, never why, and even the most profound ideas about the nature of things are useless without data to back them up. Computers are perhaps the most powerful tool that theory has ever had. To produce incredible science, I think that learning to integrate computation into theory is vital.

Is there anything else you’d like to add? Any advice or wisdom you would pass along to a prospective student?

Nobody knows what they’re doing, everyone is scared all the time, and if somebody seems honestly confident it’s either because they’ve gotten so good at pretending to be confident that they’ve even convinced themselves, or they got bitten by a radioactive self-help author.

Download our Guide to Theoretical and Computational Chemistry at SMU

Access this guide at any point to make references and keep this important information at your fingertips.

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Earn your doctorate in chemistry at smu.

Our goal is to train the next generation of theoretical and computational chemists, who will substantially contribute to solving the current and future problems of our society by using modeling and computation. In our program you will learn how to:

Perform independent methodological research, publish your results in top-tier journals, and present your research at national and international conferences.

Engage in successful collaborations in all fields of chemistry and across disciplines stretching from materials science, nanotechnology, medicinal and pharmaceutical science, to computer science and astrophysics.

Successfully compete for highly-sought research, teaching, and consulting positions at academic institutions, federal and state agencies, and leading industry firms.

If a degree in Theoretical and Computational Chemistry is in your future, SMU will help you take your potential to the next level. Contact us to learn more, or start an application today. 

Guide to Graduate Admissions

Introducing the moody school.

Explore the PhD Experience

FOR INFORMATION ABOUT OUR PROGRAMS OR ASSISTANCE WITH THE APPLICATION PROCESS, PLEASE CONTACT:

Stevie Otto Director of Recruitment and Admissions

Moody School of Graduate and Advanced Studies Southern Methodist University Telephone: 214-768-4345 Email: [email protected] Graduate application: smu.edu/gradapp

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• Should You Get a Ph.D.? Exploring the Reasons to Get a Terminal Degree
• You’ve Decided to Go for It! Getting Started on Your Ph.D. Journey
• Putting Together an Strong Ph.D. Application
• Understanding How to Finance Your Ph.D. Program
• Advice from Current Ph.D. Students
• Looking Ahead: SMU’s Advice for the Ph.D. Years
• Ph.D. Programs at SMU: A Look at Your Options Across the Disciplines
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Academic Programs

• CSE PhD Overview
• Dept-CSE PhD Overview
• CSE Doctoral Theses
• Program Overview and Curriculum
• For New CCSE Students
• Terms of Reference

MIT Doctoral Programs in Computational Science and Engineering

The Center for Computational Science and Engineering (CCSE) offers two doctoral programs in computational science and engineering (CSE) – one leading to a standalone PhD degree in CSE offered entirely by CCSE (CSE PhD) and the other leading to an interdisciplinary PhD degree offered jointly with participating departments in the School of Engineering and the School of Science (Dept-CSE PhD).

While both programs enable students to specialize at the doctoral level in a computation-related field via focused coursework and a thesis, they differ in essential ways. The standalone CSE PhD program is intended for students who intend to pursue research in cross-cutting methodological aspects of computational science. The resulting doctoral degree in Computational Science and Engineering is awarded by CCSE via the the Schwarzman College of Computing. In contrast, the interdisciplinary CSE PhD program is intended for students who are interested in computation in the context of a specific engineering or science discipline. For this reason, this degree is offered jointly with participating departments across the Institute; the interdisciplinary degree is awarded in a specially crafted thesis field that recognizes the student’s specialization in computation within the chosen engineering or science discipline.

For more information about CCSE’s doctoral programs, please explore the links on the left. Information about our application and admission process is available via the ‘ Admissions ‘ tab in our menu. MIT Registrar’s Office provides graduate tuition and fee rates as set by the MIT Corporation and the Graduate Admissions section of MIT’s Office of Graduate Education (OGE) website contains additional information about costs of attendance and funding .

MSc in Theoretical and Computational Chemistry

• Entry requirements
• Funding and Costs

College preference

• How to apply

About the course

The three primary activities in theoretical and computational chemistry are development of new theory, implementation of methods as reliable software, and application of such methods to a host of challenges in chemical and related sciences. The MSc aims to train new research students to be able to deliver these outcomes.

The MSc consists of a set of training modules and a short project. The compulsory core modules are:

• Mathematics
• Quantum Mechanics
• Statistical Mechanics
• Introduction to Programming
• Methods of computer simulation
• Electronic structure theory
• Software Development.

You will also select a number of optional courses (currently five), which may include:

• Applied Computational Chemistry
• Biomolecular Simulation
• Mathematics II
• Quantum Mechanics in Condensed Phases
• Intermolecular Potentials
• Chemical Informatics
• Reaction Dynamics
• Advanced Quantum Mechanics
• Advanced Statistical Mechanics.

Each module consists of several lectures/classes and a piece of assessed coursework.

In addition, you will also be required to undertake one short project with an allocated supervisor. This typically takes a few weeks in either the Easter or Summer vacations. A list of possible supervisors and projects will be provided to select a topic from.

Supervision

The allocation of graduate supervision for this course is the responsibility of the Department of Chemistry and it is not always possible to accommodate the preferences of incoming graduate students to work with a particular member of staff. Under exceptional circumstances a supervisor may be found outside the Department of Chemistry.

Assessments are spread out over the academic year. 

Each module is assessed by a piece of coursework or a test.

The assessment of the short project will be based on a report that you will submit.

Graduate destinations

The number of students on this course is so small that statistics are not meaningful. Many students go on to further academic study, while others use the skills they have gained in a wide variety of destinations. The department runs a number of activities in close cooperation with the Careers Service, including an annual careers conference, CV workshops and visits from many employers. The course also has strong engagement with industrial partners.

Changes to this course and your supervision

The University will seek to deliver this course in accordance with the description set out in this course page. However, there may be situations in which it is desirable or necessary for the University to make changes in course provision, either before or after registration. The safety of students, staff and visitors is paramount and major changes to delivery or services may have to be made in circumstances of a pandemic, epidemic or local health emergency. In addition, in certain circumstances, for example due to visa difficulties or because the health needs of students cannot be met, it may be necessary to make adjustments to course requirements for international study.

Where possible your academic supervisor will not change for the duration of your course. However, it may be necessary to assign a new academic supervisor during the course of study or before registration for reasons which might include illness, sabbatical leave, parental leave or change in employment.

For further information please see our page on changes to courses and the provisions of the student contract regarding changes to courses.

Entry requirements for entry in 2024-25

Proven and potential academic excellence.

The requirements described below are specific to this course and apply only in the year of entry that is shown. You can use our interactive tool to help you  evaluate whether your application is likely to be competitive .

Please be aware that any studentships that are linked to this course may have different or additional requirements and you should read any studentship information carefully before applying. 

Degree-level qualifications

As a minimum, applicants should hold or be predicted to achieve the following UK qualifications or their equivalent:

• a first-class or strong upper second-class undergraduate degree with honours in chemistry, physics, materials science or a related discipline, with appropriate background in mathematics, quantum mechanics and statistical mechanics.

However, entrance is very competitive and most successful applicants have a first-class degree or the equivalent.

If your degree is not from the UK or another country specified above, visit our International Qualifications page for guidance on the qualifications and grades that would usually be considered to meet the University’s minimum entry requirements.

GRE General Test scores

No Graduate Record Examination (GRE) or GMAT scores are sought.

Other qualifications, evidence of excellence and relevant experience

• Applicants with substantial professional experience are welcome.
• Prior publications are not expected.

English language proficiency

This course requires proficiency in English at the University's  higher level . If your first language is not English, you may need to provide evidence that you meet this requirement. The minimum scores required to meet the University's higher level are detailed in the table below.

*Previously known as the Cambridge Certificate of Advanced English or Cambridge English: Advanced (CAE) † Previously known as the Cambridge Certificate of Proficiency in English or Cambridge English: Proficiency (CPE)

Your test must have been taken no more than two years before the start date of your course. Our Application Guide provides  further information about the English language test requirement .

Declaring extenuating circumstances

If your ability to meet the entry requirements has been affected by the COVID-19 pandemic (eg you were awarded an unclassified/ungraded degree) or any other exceptional personal circumstance (eg other illness or bereavement), please refer to the guidance on extenuating circumstances in the Application Guide for information about how to declare this so that your application can be considered appropriately.

You will need to register three referees who can give an informed view of your academic ability and suitability for the course. The  How to apply  section of this page provides details of the types of reference that are required in support of your application for this course and how these will be assessed.

Supporting documents

You will be required to supply supporting documents with your application. The  How to apply  section of this page provides details of the supporting documents that are required as part of your application for this course and how these will be assessed.

Performance at interview

Interviews are normally held as part of the admissions process. The criteria for shortlisting are academic merit, references and motivation. Those who are shortlisted will be invited to attend interview, which will typically last around 30 minutes. There will be at least two interviewers.

How your application is assessed

Your application will be assessed purely on your proven and potential academic excellence and other entry requirements described under that heading.

References  and  supporting documents  submitted as part of your application, and your performance at interview (if interviews are held) will be considered as part of the assessment process. Whether or not you have secured funding will not be taken into consideration when your application is assessed.

An overview of the shortlisting and selection process is provided below. Our ' After you apply ' pages provide  more information about how applications are assessed . 

Shortlisting and selection

Students are considered for shortlisting and selected for admission without regard to age, disability, gender reassignment, marital or civil partnership status, pregnancy and maternity, race (including colour, nationality and ethnic or national origins), religion or belief (including lack of belief), sex, sexual orientation, as well as other relevant circumstances including parental or caring responsibilities or social background. However, please note the following:

• socio-economic information may be taken into account in the selection of applicants and award of scholarships for courses that are part of  the University’s pilot selection procedure  and for  scholarships aimed at under-represented groups ;
• country of ordinary residence may be taken into account in the awarding of certain scholarships; and
• protected characteristics may be taken into account during shortlisting for interview or the award of scholarships where the University has approved a positive action case under the Equality Act 2010.

Processing your data for shortlisting and selection

Information about  processing special category data for the purposes of positive action  and  using your data to assess your eligibility for funding , can be found in our Postgraduate Applicant Privacy Policy.

Admissions panels and assessors

All recommendations to admit a student involve the judgement of at least two members of the academic staff with relevant experience and expertise, and must also be approved by the Director of Graduate Studies or Admissions Committee (or equivalent within the department).

Admissions panels or committees will always include at least one member of academic staff who has undertaken appropriate training.

Other factors governing whether places can be offered

The following factors will also govern whether candidates can be offered places:

• the ability of the University to provide the appropriate supervision for your studies, as outlined under the 'Supervision' heading in the  About  section of this page;
• the ability of the University to provide appropriate support for your studies (eg through the provision of facilities, resources, teaching and/or research opportunities); and
• minimum and maximum limits to the numbers of students who may be admitted to the University's taught and research programmes.

Offer conditions for successful applications

If you receive an offer of a place at Oxford, your offer will outline any conditions that you need to satisfy and any actions you need to take, together with any associated deadlines. These may include academic conditions, such as achieving a specific final grade in your current degree course. These conditions will usually depend on your individual academic circumstances and may vary between applicants. Our ' After you apply ' pages provide more information about offers and conditions . 

In addition to any academic conditions which are set, you will also be required to meet the following requirements:

Financial Declaration

If you are offered a place, you will be required to complete a  Financial Declaration  in order to meet your financial condition of admission.

Disclosure of criminal convictions

In accordance with the University’s obligations towards students and staff, we will ask you to declare any  relevant, unspent criminal convictions  before you can take up a place at Oxford.

All students will be allocated their own desk, with a computer. Access to the departmental IT network is open at all times and extensive software is available. Departmental computers, software licences and the network are supported by the department's IT staff. Network access is offered at all times via the VPN.

Internet access to all relevant recent journals is available. Books and older journal issues are available in the university science library, located within five minutes' walking distance.

In the event of difficulty, pastoral care can be offered by your college, by the project supervisor, the course leadership team and/or the director of studies.

Oxford is one of the leading chemistry research departments in the world, with around 80 academic staff carrying out international level research and an annual research income of around £15 million.

In the most recent national assessment of research (REF 2021) 66% of our research output was judged world-leading, and 32% was judged internationally excellent. The department has a number of research themes, including:

• chemistry at the interface with biology and medicine
• sustainable energy chemistry
• kinetics, dynamics and mechanism
• advanced functional materials and interfaces
• innovative measurement and photon science
• theory and modelling of complex systems.

The facilities at Oxford for research and teaching are among the best available in the UK, with a wide range of the latest instrumentation and a huge computational resource networked throughout the University and beyond to national computing centres. Among the facilities available are the latest in automated X-ray diffractometers, electron microscopes, scanning tunnelling microscopes, mass spectrometers, high-field nuclear magnetic resonance (NMR) spectrometers and specialised instruments for the study of solids.

For 2024 entry and beyond, the Department of Chemistry will offer the DPhil in Chemistry and MSc by Research in Chemistry courses, which amalgamate the previous research degrees offered in Chemical Biology, Inorganic Chemistry, Organic Chemistry, and Physical & Theoretical Chemistry.

View all courses   View taught courses View research courses

The University expects to be able to offer over 1,000 full or partial graduate scholarships across the collegiate University in 2024-25. You will be automatically considered for the majority of Oxford scholarships , if you fulfil the eligibility criteria and submit your graduate application by the relevant December or January deadline. Most scholarships are awarded on the basis of academic merit and/or potential. 

For further details about searching for funding as a graduate student visit our dedicated Funding pages, which contain information about how to apply for Oxford scholarships requiring an additional application, details of external funding, loan schemes and other funding sources.

Please ensure that you visit individual college websites for details of any college-specific funding opportunities using the links provided on our college pages or below:

Please note that not all the colleges listed above may accept students on this course. For details of those which do, please refer to the College preference section of this page.

Annual fees for entry in 2024-25

Further details about fee status eligibility can be found on the fee status webpage.

Information about course fees

Course fees are payable each year, for the duration of your fee liability (your fee liability is the length of time for which you are required to pay course fees). For courses lasting longer than one year, please be aware that fees will usually increase annually. For details, please see our guidance on changes to fees and charges .

Course fees cover your teaching as well as other academic services and facilities provided to support your studies. Unless specified in the additional information section below, course fees do not cover your accommodation, residential costs or other living costs. They also don’t cover any additional costs and charges that are outlined in the additional information below.

Where can I find further information about fees?

The Fees and Funding  section of this website provides further information about course fees , including information about fee status and eligibility  and your length of fee liability .

Additional information

There are no compulsory elements of this course that entail additional costs beyond fees and living costs. However, as part of your course requirements, you may need to choose a dissertation, a project or a thesis topic. Please note that, depending on your choice of topic and the research required to complete it, you may incur additional expenses, such as travel expenses, research expenses, and field trips. You will need to meet these additional costs, although you may be able to apply for small grants from your department and/or college to help you cover some of these expenses.

Living costs

In addition to your course fees, you will need to ensure that you have adequate funds to support your living costs for the duration of your course.

For the 2024-25 academic year, the range of likely living costs for full-time study is between c. £1,345 and £1,955 for each month spent in Oxford. Full information, including a breakdown of likely living costs in Oxford for items such as food, accommodation and study costs, is available on our living costs page. The current economic climate and high national rate of inflation make it very hard to estimate potential changes to the cost of living over the next few years. When planning your finances for any future years of study in Oxford beyond 2024-25, it is suggested that you allow for potential increases in living expenses of around 5% each year – although this rate may vary depending on the national economic situation. UK inflationary increases will be kept under review and this page updated.

Students enrolled on this course will belong to both a department/faculty and a college. Please note that ‘college’ and ‘colleges’ refers to all 43 of the University’s colleges, including those designated as societies and permanent private halls (PPHs). 

If you apply for a place on this course you will have the option to express a preference for one of the colleges listed below, or you can ask us to find a college for you. Before deciding, we suggest that you read our brief  introduction to the college system at Oxford  and our  advice about expressing a college preference . For some courses, the department may have provided some additional advice below to help you decide.

The following colleges accept students on the MSc in Theoretical and Computational Chemistry:

• Balliol College
• Brasenose College
• Christ Church
• Corpus Christi College
• Exeter College
• Jesus College
• Lady Margaret Hall
• Linacre College
• Lincoln College
• Merton College
• New College
• Oriel College
• Pembroke College
• The Queen's College
• Reuben College
• St Anne's College
• St Catherine's College
• St Cross College
• St Edmund Hall
• St Hilda's College
• St John's College
• University College
• Wadham College
• Wolfson College
• Wycliffe Hall

Before you apply

Our  guide to getting started  provides general advice on how to prepare for and start your application. You can use our interactive tool to help you  evaluate whether your application is likely to be competitive .

If it's important for you to have your application considered under a particular deadline – eg under a December or January deadline in order to be considered for Oxford scholarships – we recommend that you aim to complete and submit your application at least two weeks in advance . Check the deadlines on this page and the  information about deadlines  in our Application Guide.

Application fee waivers

An application fee of £75 is payable per course application. Application fee waivers are available for the following applicants who meet the eligibility criteria:

• applicants from low-income countries;
• refugees and displaced persons; 
• UK applicants from low-income backgrounds; and 
• applicants who applied for our Graduate Access Programmes in the past two years and met the eligibility criteria.

You are encouraged to  check whether you're eligible for an application fee waiver  before you apply.

Do I need to contact anyone before I apply?

Prior to applying, you are encouraged to communicate with the department in order to refine your application. Informal enquiries should be made to the department's Graduate Studies Administrator in the first instance, via the contact details provided on this page.

Completing your application

You should refer to the information below when completing the application form, paying attention to the specific requirements for the supporting documents .

For this course, the application form will include questions that collect information that would usually be included in a CV/résumé. You should not upload a separate document. If a separate CV/résumé is uploaded, it will be removed from your application .

If any document does not meet the specification, including the stipulated word count, your application may be considered incomplete and not assessed by the academic department. Expand each section to show further details.

Referees: Three overall, academic preferred

Whilst you must register three referees, the department may start the assessment of your application if two of the three references are submitted by the course deadline and your application is otherwise complete. Please note that you may still be required to ensure your third referee supplies a reference for consideration.

References should generally be academic though a maximum of one professional reference is acceptable where you have completed an industrial placement or worked in a full-time position.

Your references will support intellectual ability, academic achievement, motivation, and ability to work in a group.

Official transcript(s)

Your transcripts should give detailed information of the individual grades received in your university-level qualifications to date. You should only upload official documents issued by your institution and any transcript not in English should be accompanied by a certified translation.

More information about the transcript requirement is available in the Application Guide.

Statement of purpose/personal statement: A minimum of 1,000 words to a maximum of 1,500 words

Your statement should be written in English and explain your motivation for applying for the course at Oxford, your relevant experience and education, and the specific areas that interest you and/or you intend to specialise in.

If possible, please ensure that the word count is clearly displayed on the document.

This will be assessed for the coherence of the statement; evidence of motivation for and understanding of the proposed area of study; the ability to present a reasoned case in English; and commitment to the subject.

Start or continue your application

You can start or return to an application using the relevant link below. As you complete the form, please  refer to the requirements above  and  consult our Application Guide for advice . You'll find the answers to most common queries in our FAQs.

Application Guide   Apply

ADMISSION STATUS

Open - applications are still being accepted

Up to a week's notice of closure will be provided on this page - no other notification will be given

12:00 midday UK time on:

Friday 10 November 2023 Applications more likely to receive earlier decisions

Friday 19 January 2024 Latest deadline for most Oxford scholarships

Friday 1 March 2024 Applications may remain open after this deadline if places are still available - see below

A later deadline shown under 'Admission status' If places are still available,  applications may be accepted after 1 March . The 'Admissions status' (above) will provide notice of any later deadline.

*Three-year average (applications for entry in 2021-22 to 2023-24)

Further information and enquiries

This course is offered by the Department of Chemistry

• The department's website
• Staff and Theoretical Chemistry Group  in the Dept. of Chemistry
• Mathematical, Physical and Life Sciences
• Residence requirements for full-time courses
• Postgraduate applicant privacy policy

Course-related enquiries

Advice about contacting the department can be found in the How to apply section of this page

✉  [email protected] ☎ +44 (0)1865 272569

Application-process enquiries

See the application guide

Other courses to consider

You may also wish to consider applying to other courses that are similar or related to this course:

View related courses

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• Theoretical and Computational Chemistry

The Department of Chemistry and Biochemistry at the University of Maryland has exceptional strength in theoretical and computational chemistry, with research focusing on the development of novel methods and computational algorithms, and the large-scale computer modeling of systems of key importance to chemistry and biology.

The faculty members with interests in theoretical  chemistry (Alexander, Fushman, Gutierrez, Jarzynski, Papoian, Salawitch, Tiwary, Vedernikov and Weeks) are international leaders in their subdisciplines. Their contributions to science have been recognized by major professional awards, including a John Simon  Guggenheim Memorial Fellowship, the  Joel Hildebrand Prize  of the American Chemical Society, and the  Raymond and Beverly Sackler Prize in Chemistry ; and the  Dudley Herschbach Prize  in the Dynamics of Molecular Collisions. John Weeks  is a member of the National Academy of Sciences and John Weeks and Chris Jarzynski are fellows of the American Academy of Arts and Sciences.

The University of Maryland provides an environment for discovery and innovation in the chemical sciences. Experimental and computational chemistry are interlinked in unique ways that often provide basic insights that are not revealed by experiment or theory alone. Research groups are integrated with other departments or institutes, including the  Institute for Physical Science and Technology (IPST) , to provide broad exposure to the challenging problem that confronts science and society today.   Theoretical Chemistry Faculty brochure

• Analytical Chemistry
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100 Best colleges for Computational Chemistry in the United States

Updated: February 29, 2024

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Below is a list of best universities in the United States ranked based on their research performance in Computational Chemistry. A graph of 10.9M citations received by 252K academic papers made by 330 universities in the United States was used to calculate publications' ratings, which then were adjusted for release dates and added to final scores.

We don't distinguish between undergraduate and graduate programs nor do we adjust for current majors offered. You can find information about granted degrees on a university page but always double-check with the university website.

1. University of California - Berkeley

For Computational Chemistry

2. University of Minnesota - Twin Cities

3. University of Illinois at Urbana - Champaign

4. Stanford University

5. Massachusetts Institute of Technology

6. Princeton University

7. Cornell University

8. California Institute of Technology

9. Harvard University

10. University of Wisconsin - Madison

11. Northwestern University

12. Pennsylvania State University

13. University of North Carolina at Chapel Hill

14. Columbia University

15. University of Florida

16. University of California-San Diego

17. Carnegie Mellon University

18. Georgia Institute of Technology

19. University of California - Los Angeles

20. Yale University

21. University of Texas at Austin

22. University of Washington - Seattle

23. Iowa State University

24. University of Michigan - Ann Arbor

25. Purdue University

26. University of Utah

27. University of Pennsylvania

28. Rice University

29. University of California - Santa Barbara

30. Rutgers University - New Brunswick

31. Tulane University of Louisiana

32. University of Chicago

33. University of Southern California

34. Texas A&M University - College Station

35. University of Georgia

36. Ohio State University

37. University of California - Irvine

38. Johns Hopkins University

39. University of California - San Francisco

40. University of California - Davis

41. University of Maryland - College Park

42. Duke University

43. Boston University

44. University of Pittsburgh

45. New York University

46. Michigan State University

47. University of Tennessee - Knoxville

48. University of Delaware

49. North Carolina State University at Raleigh

50. University of Arizona

51. University of Colorado Boulder

52. Stony Brook University

53. Emory University

54. University of Notre Dame

55. Arizona State University - Tempe

56. University at Buffalo

57. University of Virginia

58. University of Rochester

59. Washington State University

60. Virginia Polytechnic Institute and State University

61. University of Maryland, Baltimore

62. University of Houston

63. University of New Orleans

64. University of California - Riverside

65. University of Illinois at Chicago

66. Vanderbilt University

67. Wayne State University

68. Rensselaer Polytechnic Institute

69. Florida State University

70. University of Kansas

71. Brown University

72. University of Missouri - Columbia

73. Providence College

74. Washington University in St Louis

75. University of Nebraska - Lincoln

76. University of Massachusetts - Amherst

77. Louisiana State University and Agricultural & Mechanical College

78. Virginia Commonwealth University

79. Colorado State University - Fort Collins

80. University of North Texas

81. Jackson State University

82. University of Central Florida

83. Case Western Reserve University

84. Temple University

85. University of Iowa

86. University of Kentucky

87. University of Arkansas

88. University of New Mexico

89. Texas Tech University

90. University of Connecticut

91. University of South Carolina - Columbia

92. Utah State University

93. Kansas State University

94. University of Oregon

95. Wesleyan University

96. Clemson University

97. University of Cincinnati

98. Northeastern University

99. Drexel University

100. Georgetown University

The best cities to study Computational Chemistry in the United States based on the number of universities and their ranks are Berkeley , Minneapolis , Champaign , and Stanford .

Chemistry subfields in the United States

Computational Chemistry Concentration

Chemistry and chemical biology majors who choose a concentration in computational chemistry must complete the following curriculum in lieu of the Allied Subjects requirement. Students must declare the concentration by the end of their junior year. Complete the Chemistry Concentration Declaration Form and submit it to your adviser for approval.

Chem 121 (Introduction to Computational Chemistry)

One course from each of the following three areas:

1. Programming

• Engineering 7 (Introduction to Computer Programming for Scientists and Engineers)
• Computer Science 61A (The Structure and Interpretation of Computer Programs)
• Computer Science 88 (Computational Structures in Data Science)
• Math 124 (Programming for Mathematical Applications)

2. Mathematical, computational, and statistical methods

• Data 8 (Foundations of Data Science)
• Computer Science 61B (Data Structures)
• Computer Science 61C (Machine Structures)
• Computer Science 70 (Discrete Mathematics and Probability Theory)
• Computer Science 170 (Efficient Algorithms and Intractable Problems)
• Computer Science 189 (Introduction to Machine Learning)
• Math 55 (Discrete Mathematics)
• Math 110 (Linear Algebra)
• Math 121A (Mathematical Tools for the Physical Sciences)
• Math 128A (Numerical Analysis)
• Physics 89 (Introduction to Mathematical Physics)
• Statistics 134 (Concepts of Probability)
• Statistics 140 (Probability for Data Science)
• Statistics 150 (Stochastic Processes)

3. Advanced methods and applications

• Bioengineering 143 (Computational Methods in Biology)
• Bioeng/CMPBio C131 (Introduction to Computational Molecular and Cell Biology)
• Chem C142 (Machine Learning, Statistical Models, & Optimization for Molecular Problems)
• Chem 191 (Quantum Information Science and Technology)
• Computer Science 176 (Algorithms for Computational Biology)
• Data 100 (Principles and Techniques of Data Science)
• Materials Science and Engineering 215 (Computational Materials Science)
• Math 121B (Mathematical Tools for the Physical Sciences)
• Physics 188 (Bayesian Data Analysis and Machine Learning for Physical Sciences)

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PhD Candidate in Computational Physics/Chemistry, Sorbonne University, France

PhD Candidate in Computational Physics/Chemistry: We are actively seeking a talented PhD candidate with a strong background in computational physics or chemistry. The ideal candidate will have expertise in atomistic classical or reactive force-field based molecular modeling, multi-scale modeling, enhanced sampling techniques, and/or machine-learning applied to data science. Join our dynamic team to work on an exciting project involving the modeling of reactive processes within Metal-Organic Frameworks (MOFs).

How to Apply: Interested candidates are invited to apply by sending the following documents to [official_email]:

• Short letter explaining why you want to join the project
• Document stating your master and license qualifications
• Contact information for one or two references (master professor or supervisor)

Last Date for Apply: 29 February 2024

Project Period: October 2024 – September 2027 (3 years)

Disclaimer: This post is sourced from a reliable publication. However, applicants are advised to verify the details and application process on the official Sorbonne Université website for the most accurate and up-to-date information.

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